Details of the Drug

General Information of Drug (ID: DMDUB63)

Drug Name

7-amino-4-hydroxy-2-naphthalenesulfonic acid

Synonyms

87-02-5; J acid; 7-AMINO-4-HYDROXY-2-NAPHTHALENESULFONIC ACID; 7-amino-4-hydroxynaphthalene-2-sulfonic acid; Isogamma acid; I acid; 2-Naphthalenesulfonic acid, 7-amino-4-hydroxy-; Kyselina I; 2-Amino-5-naphthol-7-sulfonic Acid; Kyselina I [Czech]; Aminonaphthol sulfonic acid J; 6-Amino-1-naphthol-3-sulfonic acid; CCRIS 8989; EINECS 201-718-9; NSC 31510; Kyselina 2-amino-5-naftol-7-sulfonova; BRN 2217192; UNII-9A1IU1C93L; MLS002638012; CHEMBL220259; 9A1IU1C93L; CHEBI:87316; 7-Amino-4-hydroxynaphthalene-2-sulphonic acid; Kyselina 6

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

239.25

Logarithm of the Partition Coefficient (xlogp)

-0.9

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C10H9NO4S
IUPAC Name: 7-amino-4-hydroxynaphthalene-2-sulfonic acid
Canonical SMILES: C1=CC2=C(C=C(C=C2C=C1N)S(=O)(=O)O)O
InChI: InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
InChIKey: KYARBIJYVGJZLB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 6868
ChEBI ID: CHEBI:87316
CAS Number: 87-02-5
TTD ID: D00SSW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
DNA topoisomerase I (TOP1)	TTGTQHC	TOP1_HUMAN	Binder	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cellular tumor antigen p53 (TP53)	OTIE1VH3	P53_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
DNA topoisomerase I (TOP1)	DTT	TOP1	6.65E-01	0.2	0.39

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Comparison of responses of DNA topoisomerase I from Candida albicans and human cells to four new agents which stimulate topoisomerase-dependent DNA nicking. FEMS Microbiol Lett. 1996 May 1;138(2-3):105-11.
2	Identification of environmental chemicals that activate p53 signaling after in vitro metabolic activation. Arch Toxicol. 2022 Jul;96(7):1975-1987. doi: 10.1007/s00204-022-03291-5. Epub 2022 Apr 18.